19
1600:Chemistry(比率: 20.3 %)
| DOI | タイトル | 著者 | ジャーナル | 発行年 | 科研費成果論文 |
|---|---|---|---|---|---|
| 10.1021/acs.jcim.0c00174 | The Synthesizability Of Molecules Proposed By Generative Models | Gao, Wenhao, 0000-0002-6506-8044; Coley, Connor W., 0000-0002-8271-8723 | Journal Of Chemical Information And Modeling | 2020 | NA |
| 10.1021/acs.jcim.8b00706 | Shape-Based Generative Modeling For De Novo Drug Design | Skalic, Miha, 0000-0003-4143-4609; Jimenez, Jose, 0000-0002-5335-7834; Sabbadin, Davide; De Fabritiis, Gianni, 0000-0003-3913-4877 | Journal Of Chemical Information And Modeling | 2019 | NA |
| 10.1021/acs.jcim.8b00751 | De Novo Molecular Design By Combining Deep Autoencoder Recurrent Neural Networks With Generative Topographic Mapping | Sattarov, Boris; Baskin, Igor I., 0000-0003-0874-1148; Horvath, Dragos, 0000-0003-0173-5714; Marcou, Gilles; Bjerrum, Esben Jannik, 0000-0003-1614-7376; Varnek, Alexandre, 0000-0003-1886-925X | Journal Of Chemical Information And Modeling | 2019 | NA |
| 10.1021/acs.jcim.8b00839 | Guacamol: Benchmarking Models For De Novo Molecular Design | Brown, Nathan; Fiscato, Marco; Segler, Marwin H.S., 0000-0001-8008-0546; Vaucher, Alain C. | Journal Of Chemical Information And Modeling | 2019 | NA |
| 10.1021/acs.jcim.9b00325 | Deep Reinforcement Learning For Multiparameter Optimization In De Novo Drug Design | Stahl, Niclas, 0000-0003-2128-7090; Falkman, Goran; Karlsson, Alexander; Mathiason, Gunnar; Bostrom, Jonas | Journal Of Chemical Information And Modeling | 2019 | NA |
| 10.1038/s41467-019-13807-w | De Novo Generation Of Hit-Like Molecules From Gene Expression Signatures Using Artificial Intelligence | Mendez-Lucio, Oscar; Baillif, Benoit, 0000-0002-1139-8152; Clevert, Djork-Arne; Rouquie, David; Wichard, Joerg | Nature Communications | 2020 | NA |
| 10.1038/s41573-019-0050-3 | Rethinking Drug Design In The Artificial Intelligence Era | Schneider, Petra; Walters, W. Patrick; Plowright, Alleyn T.; Sieroka, Norman; Listgarten, Jennifer, 0000-0002-6600-1431; Goodnow, Robert A.; Fisher, Jasmin, 0000-0003-4477-9047; Jansen, Johanna M.; Duca, Jose S.; Rush, Thomas S.; Zentgraf, Matthias; Hill, John Edward; Krutoholow, Elizabeth; Kohler, Matthias; Blaney, Jeff; Funatsu, Kimito; Luebkemann, Chris; Schneider, Gisbert, 0000-0001-6706-1084 | Nature Reviews Drug Discovery | 2019 | NA |
| 10.1038/s41587-019-0224-x | Deep Learning Enables Rapid Identification Of Potent Ddr1 Kinase Inhibitors | Zhavoronkov, Alex, 0000-0001-7067-8966; Ivanenkov, Yan A.; Aliper, Alex; Veselov, Mark S.; Aladinskiy, Vladimir A.; Aladinskaya, Anastasiya V.; Terentiev, Victor A.; Polykovskiy, Daniil A.; Kuznetsov, Maksim D.; Asadulaev, Arip; Volkov, Yury; Zholus, Artem; Shayakhmetov, Rim R.; Zhebrak, Alexander; Minaeva, Lidiya I.; Zagribelnyy, Bogdan A.; Lee, Lennart H., 0000-0002-7102-5446; Soll, Richard; Madge, David; Xing, Li; Guo, Tao, 0000-0001-6055-0985; Aspuru-Guzik, Alan | Nature Biotechnology | 2019 | NA |
| 10.1038/s41587-020-0418-2 | Assessing The Impact Of Generative Ai On Medicinal Chemistry | Walters, W. Patrick, 0000-0002-1235-2869; Murcko, Mark | Nature Biotechnology | 2020 | NA |
| 10.1038/s41598-019-47148-x | Optimization Of Molecules Via Deep Reinforcement Learning | Zhou, Zhenpeng, 0000-0002-3282-9468; Kearnes, Steven, 0000-0003-4579-4388; Li, Li; Zare, Richard N.; Riley, Patrick, 0000-0003-0797-0272 | Scientific Reports | 2019 | NA |
| 10.1039/c8sc04175j | Learning Continuous And Data-Driven Molecular Descriptors By Translating Equivalent Chemical Representations | Winter, Robin, 0000-0002-0576-593X; Montanari, Floriane, 0000-0002-4676-6170; Noe, Frank, 0000-0003-4169-9324; Clevert, Djork-Arne, 0000-0003-4191-2156 | Chemical Science | 2019 | NA |
| 10.1039/c8sc05372c | A Graph-Based Genetic Algorithm And Generative Model/Monte Carlo Tree Search For The Exploration Of Chemical Space | Jensen, Jan H., 0000-0002-1465-1010 | Chemical Science | 2019 | NA |
| 10.1039/c9me00039a | Elton, Daniel C., 0000-0003-0249-1387; Boukouvalas, Zois; Fuge, Mark D.; Chung, Peter W. | Molecular Systems Design & Engineering | 2019 | NA | |
| 10.1039/c9sc01928f | Efficient Multi-Objective Molecular Optimization In A Continuous Latent Space | Winter, Robin, 0000-0002-0576-593X; Montanari, Floriane, 0000-0002-4676-6170; Steffen, Andreas; Briem, Hans; Noe, Frank, 0000-0003-4169-9324; Clevert, Djork-Arne, 0000-0003-4191-2156 | Chemical Science | 2019 | NA |
| 10.1186/s13321-019-0341-z | Exploring The Gdb-13 Chemical Space Using Deep Generative Models | Arus-Pous, Josep, 0000-0002-9860-2944; Blaschke, Thomas; Ulander, Silas; Reymond, Jean-Louis; Chen, Hongming; Engkvist, Ola | Journal Of Cheminformatics | 2019 | NA |
| 10.1186/s13321-019-0393-0 | Randomized Smiles Strings Improve The Quality Of Molecular Generative Models | Arus-Pous, Josep, 0000-0002-9860-2944; Johansson, Simon Viet; Prykhodko, Oleksii; Bjerrum, Esben Jannik; Tyrchan, Christian; Reymond, Jean-Louis; Chen, Hongming; Engkvist, Ola | Journal Of Cheminformatics | 2019 | NA |
| 10.1186/s13321-019-0397-9 | A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network | Prykhodko, Oleksii; Johansson, Simon Viet, 0000-0001-9139-6378; Kotsias, Panagiotis-Christos; Arus-Pous, Josep; Bjerrum, Esben Jannik; Engkvist, Ola; Chen, Hongming | Journal Of Cheminformatics | 2019 | NA |
| 10.3389/fphar.2020.565644 | Molecular Sets (Moses): A Benchmarking Platform For Molecular Generation Models | Polykovskiy, Daniil; Zhebrak, Alexander; Sanchez-Lengeling, Benjamin; Golovanov, Sergey; Tatanov, Oktai; Belyaev, Stanislav; Kurbanov, Rauf; Artamonov, Aleksey; Aladinskiy, Vladimir; Veselov, Mark; Kadurin, Artur; Johansson, Simon; Chen, Hongming; Nikolenko, Sergey; Aspuru-Guzik, Alan; Zhavoronkov, Alex | Frontiers In Pharmacology | 2020 | NA |
| 10.4155/fmc-2018-0358 | Deep Learning For Molecular Generation | Xu, Youjun; Lin, Kangjie; Wang, Shiwei; Wang, Lei; Cai, Chenjing; Song, Chen; Lai, Luhua; Pei, Jianfeng | Future Medicinal Chemistry | 2019 | NA |